Structural Units Research Articles

Controllable Synthesis of Oxa‐/Thia‐Spirohydroquinolines by [3+(2+1)] Annulation of Aromatic Amines with Bimolecular O/S‐Heterocyclic Ketones

Abstract[3+(2+1)] Annulation represents the most straightforward and atom‐economical strategies in organic synthesis for the efficient construction of diverse cyclic structural units and complex molecules. Herein, we present a Lewis acid Sc(OTf)3‐catalyzed controlled synthesis of two different regioselective oxa/thia‐spirohydroquinolines (C=C at the α/β‐site of O/S‐atom) from aromatic amines and bimolecular O/S‐heterocyclic ketones via intermolecular [3+(2+1)] annulation. This method features mild reaction conditions, high step economy and atom utilization, and the O/S‐heterocyclic ketone can act as both two‐ and one‐carbon synthons. Furthermore, density functional theory (DFT) calculations indicate that the intrinsic cause of this unique regioselectivity is caused by the proton abstraction step.

Development of a mechanism for managing the quality of customs services at the post-customs control stage

Subject. The article discusses the need for methodological support and technological justification of assessment and improvement of the customs services quality at the post-customs control stage. Objectives. The study aims to develop a comprehensive methodology to evaluate the effectiveness of structural units and the quality of rendered services as a basic element of the management mechanism. Methods. The study rests on the system methodology. We decomposed the mechanism of customs services quality management, and developed its morphological model during the analysis of individual components of the mechanism. Results. We developed a mechanism to manage the quality of services provided at the stage of post-customs control. It is divided into operational and strategic levels of management decision-making. Furthermore, we disclosed individual elements of the quality management mechanism, identified the main activities of the post-control units, within which key performance indicators are evaluated. As a pragmatic example, we developed a matrix for calculating performance indicators for one of the main areas of activity. Conclusions. The further direction of scientific research should be a model of the consumer of customs services, which determines the economic essence of solving the problem of developing the activities of the Federal Customs Service of Russia at the stage of post-customs control.

Immobilization of Coupled Enzymes onto Metalated Hierarchical Organic Microspheres.

Hierarchical organic microspheres (HOMs) have emerged as an ideal carrier for immobilizing biomacromolecules. In this research, an in-depth investigation into the structural characteristics of a striated HOM, known as HOM-15, has revealed the assembly mechanism of microspheres through weakly stacked two-dimensional structural units that are composed of V-shaped small organic molecules. With the leverage of this understanding, HOM-15 was adopted as a stable and reusable platform for co-immobilizing of ene-reductases and glucose dehydrogenases via metal ion bridging onto the surface of HOMs. The research demonstrates that metal ion bridging can finely tune the surface properties of HOM-15, thereby facilitating the immobilization of enzymes that would otherwise be impeded by electrostatic repulsion. Comparing HOM-15 to other microspherical variants revealed its superior biocatalytic performance, attributed to the reduction of the mass transfer barrier facilitated by its lamellar-stacking morphology. This novel biocatalytic system underscores the potential applications of HOMs in broader biocatalytic processes.

Design, synthesis and antifungal activity of arylhydrazine analogs containing diphenyl ether fragments.

Succinate dehydrogenase (SDH) represents a critical target in the development of novel fungicides. To address the growing issue of resistance and safeguard the economic viability of agricultural production, the pursuit of new succinate dehydrogenase inhibitors (SDHIs) has emerged as a significant focus of contemporary research. In this project, 32 arylhydrazine derivatives containing diphenyl ether structural units were synthesized and evaluated for their fungicidal activities against Rhizoctonia solani, Sclerotinia sclerotiorum, Alternaria alternata, Gibberella zeae, Alternaria solani and Colletotrichum gloeosporioides. In an in vitro fungicidal activity assay, compound D6 showed significant inhibitory activity against R. solani with a half-maximum effective concentration (EC50) of 0.09 mg L-1. The in vivo fungicidal activity demonstrated that compound D6 inhibited R. solani by 95.39% in rice leaves, which was significantly better than that of boscalid (85.76%). The results of SDH enzyme assay, molecular docking simulation, mitochondrial membrane potential assay, cytoplasmic release studies and morphological observations demonstrated that the target compound D6 not only had significant SDH inhibitory activity, but also affected the membrane integrity of mycelium. Bioactivity screening and validation of the mechanism of action indicated that compound D6 was a potentially unique SDHI, acting on SDH while also affecting cell membrane permeability, which deserved further study. © 2024 Society of Chemical Industry.

Graphite Made from Coal by High-Temperature Treatment: An Insight into the Nanometric Carbon Structural Evolution

Graphite made from coal will not only widen the graphite mineral resource, but also significantly improve the value of coal utilization. In this study, anthracite coal was heated in the temperature range of 500 to 2900 °C to study the size increase of nanometric graphite crystallites from anthracite to real graphite. The carbon content rapidly increases to 99.2% when heated from room temperature to 1600 °C, and then gradually increases to 100% when the treated temperature increases to 2900 °C. The FTIR results show that methyl, methylene, and aromatic hydrocarbon, preexisting in the raw anthracite, were preserved in the JZS-500 sample, but that when the treated temperature ≥ 1000 °C, these C-H bonds almost disappear. The basic structural units (nano graphitic carbon) grow into distorted columns, and the basic structural units and micro-columns re-oriented and coalesced to form local molecular oriented domains with the temperature increase from anthracite to JZS-1500. When the temperature ≥ 1600 °C, amorphous carbon, onion-like carbon, turbostratic layers, and graphitic carbon co-occur within the graphitized coals. At the sub-micron scale, carbonization is a homogenous process, whereas graphitization is a heterogenous process. The average graphite crystalline size (La, lateral extension; Lc, stacking height) rapidly increases as the treatment temperature increases from 1600 to 2300 °C. Three coal structural transformation stages were classified according to the nanometric carbon structural evolution with temperature. This study will contribute to the efficient and value-added utilization of coal to make graphite materials.

Ultrahigh Energy Storage of Twisted Structures in Supramolecular Polymers.

Polymer dielectrics possess outstanding advantages for high-power energy storage applications such as high breakdown strength (Eb) and efficiency (η), while both of them decrease rapidly at elevated temperatures. Although several strategies have been evaluated to enhance Eb and heat resistance, the discharged energy density (Ud) is still limited by the planar conjugated structure. In this study, a novel approach to manipulate polymer morphology is introduced, thereby influencing dielectric properties. A range of polyurea (PU)-based polymers are predicted from different structural unit combinations by machine learning and synthesized two representative polymers with high dielectric constants (K) and thermal stability. These polymers are combined with PI to form a twisted polymer via hydrogen bonding interactions (HNP). Both experimental results and computational simulations demonstrate the twisted structure disrupts the conjugated structure to widen the bandgap and increase dipole moment through the twisting of polar groups, leading to simultaneous improvements in both K and Eb. Consequently, HNP-20% achieves an ultrahigh Ud of 6.42 Jcm-3 with an efficiency exceeding 90% at 200 °C. This work opens a new avenue to scalable high Ud all-polymer dielectric for high-temperature applications.

Atomically Precise Ternary Cluster: Polyoxometalate Cluster Sandwiched by Gold Clusters Protected by N‐Heterocyclic Carbenes

AbstractCoinage metal (Au, Ag, Cu) cluster and polyoxometalate (POM) cluster represent two types of subnanometer “artificial atoms” with significant potential in catalysis, sensing, and nanomedicine. While composite clusters combining Ag/Cu clusters with POM have achieved considerable success, the assembly of gold clusters with POM is still lagging. Herein, we first designedly synthesized two cluster structural units: an Au3O cluster stabilized by diverse N‐heterocyclic carbene (NHC) ligands and an amine‐terminated POM linker. The subsequent reaction involved amine substitution in the POM linker for the central O atom in the Au3O cluster, resulting in the first ternary composite cluster—a POM cluster sandwiched by two Au clusters protected by NHCs. Single‐crystal X‐ray diffraction and other characteristic methods characterized their atomically precise structures. Furthermore, altering the NHC ligands decreased the number of gold atoms in the sandwich structures, accompanying the different protonated degrees of amine ligand in the terminal end of the POM linker. These composite clusters showed excellent performances in catalytic H2O2 conversion through the synergistic effect between gold clusters and POM clusters. This work opens a new avenue to functional composite metal clusters and would promote their enhanced catalysis applications through intercluster synergistic interactions within composite systems.

Dinucleotide composition representation -based deep learning to predict scoliosis-associated Fibrillin-1 genotypes.

Scoliosis is a pathological spine structure deformation, predominantly classified as "idiopathic" due to its unknown etiology. However, it has been suggested that scoliosis may be linked to polygenic backgrounds. It is crucial to identify potential Adolescent Idiopathic Scoliosis (AIS)-related genetic backgrounds before scoliosis onset. The present study was designed to intelligently parse, decompose and predict AIS-related variants in ClinVar database. Possible AIS-related variant records downloaded from ClinVar were parsed for various labels, decomposed for Dinucleotide Compositional Representation (DCR) and other traits, screened for high-risk genes with statistical analysis, and then learned intelligently with deep learning to predict high-risk AIS genotypes. Results demonstrated that the present framework is composed of all technical sections of data parsing, scoliosis genotyping, genome encoding, machine learning (ML)/deep learning (DL) and scoliosis genotype predicting. 58,000 scoliosis-related records were automatically parsed and statistically analyzed for high-risk genes and genotypes, such as FBN1, LAMA2 and SPG11. All variant genes were decomposed for DCR and other traits. Unsupervised ML indicated marked inter-group separation and intra-group clustering of the DCR of FBN1, LAMA2 or SPG11 for the five types of variants (Pathogenic, Pathogeniclikely, Benign, Benignlikely and Uncertain). A FBN1 DCR-based Convolutional Neural Network (CNN) was trained for Pathogenic and Benign/ Benignlikely variants performed accurately on validation data and predicted 179 high-risk scoliosis variants. The trained predictor was interpretable for the similar distribution of variant types and variant locations within 2D structure units in the predicted 3D structure of FBN1. In summary, scoliosis risk is predictable by deep learning based on genomic decomposed features of DCR. DCR-based classifier has predicted more scoliosis risk FBN1 variants in ClinVar database. DCR-based models would be promising for genotype-to-phenotype prediction for more disease types.

Superconducting Boride Nb2IrB2 with Variable and Tunable Stacking Behaviors of Two-Dimensional [Nb-Ir-Nb] Triangular Lattices.

In structures with special geometry lattices, variations in stacking sequences are ubiquitous, yielding many novel structures and functionalities. Despite a wealth of intriguing properties and wide-ranging applications, there remains a considerable gap in understanding the correlation between special geometry lattices and functionalities in borides. Here, we design and synthesize a new superconducting boride Nb2IrB2, with a body-centered orthorhombic structure, consisting of alternating two-dimensional [Nb-Ir-Nb] triple-triangular-lattice-layers and B fragment layers. Advanced aberration-corrected scanning transmission electron microscopy observations show variable stacking configurations between [Nb-Ir-Nb] triple-triangular-lattice layers that can be tuned through synthesis conditions. Density functional theory calculations reveal that the coherent low-energy boundary interface plane of {101} between [11̅1] and [010] domains is responsible for the variable stacking behaviors. Energetically favorable structures are thereby reasonably proposed, based on nanoscale imperfect structure units. These findings provide valuable insights for designing and exploring new structures and functionalities within boride systems involving special geometry lattices.

Exploring the effects of moxibustion on cognitive function in rats with multiple cerebral infarctions from the perspective of glial vascular unit repairing.

This study aimed to explore the effect of moxibustion at Governor Vessel (GV) acupoints, including Baihui (GV 20), Shenting (GV 24) and Dazhui (GV 14) for 14days on glial vascular unit (GVU) in rats with multiple microinfarctions (MMI), and to explore its action mechanism. The effect and mechanism of moxibustion on vascular dementia (VD) were studied in MMI rats by means of behavioral and molecular biology experiments. Rats receiving MMI showed impairment of memory function, reduction of cerebral blood flow, damage of blood-brain barrier (BBB) integrity and increased brain mass. MMI also increased neuronal degeneration in the hippocampus. Notably, levels of glial fibrillary acidic protein (GFAP) and complement component 3 significantly increased, but those of Connexin43 (CX43) and platelet derived growth factor receptor β (PDGFRβ) significantly decreased in the hippocampus of the rats receiving MMI. Moxibustion, as well as oxiracetam (ORC) treatment improved memory function and neuronal degeneration, ameliorated BBB integrity, increased cerebral blood flow and decreased brain mass. In addition, moxibustion as well as oxiracetam (ORC) treatment reduced the decrease of CX43 protein and increased PDGFRβ protein level in the hippocampus of MMI rats. Moreover, moxibustion treatment reversed MMI-induced increase of the GFAP/CX43 ratio in vascular structural units. Importantly, after PDGFRβ inhibition, VD rats treated with moxibustion had impaired learning and memory, decreased cerebral blood flow, and BBB disruption. Moxibustion treatment at various GV acupoints improved cerebral blood flow and repaired BBB function in rats with MMI, likely through protecting GVU.

Tailoring the Structural and Optical Properties of Oxychloride Magnesium Tellurite Glass with the Addition of Samarium Ions

In this study, samarium-doped oxychloride magnesium tellurite glass with composition (79−x)TeO2−xMgO−20Li2O−1Sm2O3 (Series 1) and (79−x)TeO2xMgCl2−20Li2O−1Sm2O3 (Series 2) with 0 ≤ x ≤ 15 mol% was prepared by the melt-quenching technique. The structural and optical properties of synthesized samples were investigated, and the XRD results dictated an amorphous nature for both samples. The glass density of both Series 1 and 2 decreased with increasing MgO and MgCl2 content. However, the molar volume behaves in a completely opposite manner to an increase in MgO or MgCl2 content. FTIR spectra revealed from the vibrational wavenumber shift of TeO4 and TeO3 structural units showed a significant rise in HOH vibration mode, which implies its usefulness in boosting water and light absorption. Four absorbance bands were observed via UV-Vis NIR, while the indirect optical band gap around (3.42–3.36) eV and (3.42−3.30) eV for Series 1 and Series 2 were observed from UV-Vis spectroscopy. The emission spectra from the photoluminescence study revealed four distinct bands centered at 562.54, 599.14, 645.63 and 708.40 nm which are attributed to the transition from 4G5/2 – 6HJ/2 (J = 5,7,9,11) of states of Sm3+. The optimum glass with a composition of TeO-MgO 15% demonstrates a high potential for optical device development.

Exploring the relationship between lignin structure and antioxidant property using lignin model compounds

Lignin has a natural polyphenol structure that is expected to replace chemically synthesized antioxidants as a native antioxidant with biodegradable and convenient source characteristics. However, the improvement of the antioxidant property of lignin and its application as an antioxidant are still somewhat limited due to the lack of understanding of the relationship between specific lignin structures and antioxidant property. Therefore, the study of the relationship between lignin structure and antioxidant property is crucial to realize the high-quality application of lignin. In this experiment, the scavenging ability of free 1,1-diphenyl-2-picrylhydrazyl (DPPH·) radicals was determined for different grades of acetylated tannins, typical lignin model compounds and different structural units of milled wood lignin to investigate the relationship between lignin structure and antioxidant property. Based on the experimental results, some structure-activity relationships were proposed and the mechanism of the antioxidant property of lignin was discussed. The number of phenolic hydroxyl groups was linearly and positively correlated with antioxidant property, and the scavenging of DPPH radicals increased significantly with the increase in the number of methoxy groups in the model compounds. Moreover, aldehyde and carboxyl groups had a negative effect on the antioxidant property of lignin, while methoxy, alkyl and alcohol hydroxyl groups played a positive role. The guaiacyl (G) and syringyl (S) units favored the antioxidant property, so the difference in the content of structural units in lignin under certain conditions of phenolic hydroxyl content also affected the antioxidant property. Therefore, the antioxidant property of aspen milled lignin was higher than that of other milled lignin from different wood species. Finally, the mechanism of DPPH free radical scavenging by lignin was revealed to better understand the relationship between lignin structure and antioxidant property.

Glassy Carbon Electrodes Modified with Ru Nanoparticles Loaded in B-Doped Imidazolium Porous Organic Polymers for Hydrogen Evolution Reaction.

Porous organic polymers (POPs) are a type of porous material composed of organic structural units connected by covalent bonds and POPs have been used as efficient electrocatalysts for hydrogen evolution reaction (HER). Herein, glassy carbon electrode (GCE) is chemically modified by B-doped imidazolium-based porous organic polymers loaded with Ru nanoparticles on the GCE surface. The incorporation of B in the POPs regulates the electronic structure of electrocatalysts to enhance their inherent electrocatalytic activity for HER. The optimized modified electrode GCE-Ru/PIM-Br2 exhibits a low overpotential of 271 mV at a current density of 10 mA cm-2 with a small Tafel slope (80 mV dec-1) in acidic solutions, and shows long-term stability for up to 22 h. This work presents a strategy to develop B-doped porous electrodes with loaded metal nanoparticles to strengthen the catalytic performance of electrocatalysts.

Pembingkaian Media Dalam Perpektif Hak Asasi Manusia Terhadap Kasus Intoleransi Beragama dan Berkeyakinan di Masa Pandemi

Coverage of the issue of violations Religion and Belief Freedom during the pandemic is not free from the bias of journalists and mass media. The issue, which is reported inaccurately and sometimes tends to sharpen existing differences in society. It should then be able to provide an overview to the public on how to understand differences amidst the pandemic. Detik.com, as a popular mainstream online media in Indonesia, has the advantage of distributing news quickly. Coverage of the issue of violations is quite common in detik.com. This study focuses on examining how the news texts regarding the issue during pandemic are constructed by detik.com using the framing analysis method of Zhongdang Pan and Gerald M. Kosicki. In this study, the researcher uses the theory of the construction of social reality and views it from the perspective of Human Rights. This aims to see how detik.com constructs its news texts regarding the issue during the pandemic. Based on the research results, detik.com tends to be more biased towards the victims, as seen from most prominent structural units emphasized by detik.com when constructing news texts regarding the issue violations, such as headlines, leads, background information, quotes from sources, statements, details, and lexicon.

Lewis Acid Regulation Strategy for Constructing D-A-A Covalent Organic Frameworks with Enhanced Photocatalytic Organic Conversion.

Owing to their excellent photoelectric properties, donor-acceptor (D-A) type photocatalytic covalent organic frameworks (COFs) have attracted significant research interest in recent years. However, the limited D-A structural units of existing COFs restrict the development of novel and efficient photocatalytic COF materials. To solve this problem, we developed a series of D-A-A-type COFs utilizing a Lewis acid regulation strategy, in which Lewis acids act as the coordination centers, and pyridine and cyano groups act as ligands. Lewis acid sites in COFs serve as electron acceptors, facilitating the separation and transfer of photogenerated electron-hole pairs. This process is crucial for photocatalysis because it significantly increases the efficiency of the catalytic reaction by reducing the recombination rate of charge carriers. The developed Lewis acid-activated D-A-A COFs efficiently catalyzed the hydroxylation of various phenylboronic acid compounds under visible light. The developed catalysts are expected to contribute to increasing the fabrication efficiency of industrially important organic materials.

Emergent Research Trends on the Structural Relaxation Dynamics of Molecular Clusters: From Structure-Property Relationship to New Function Prediction.

ConspectusMolecular clusters (MCs) are monodispersed, precisely defined ensembles of atom collections featured with shape-persistent architectures that can deliver certain functions independently. Their molecular compositions and surface functionalities can be tailored feasibly in a predefined manner, and they can be applied as basic structural units to be engineered into materials with desirable hierarchical structures and enriched functions. The chemical systems also offer great opportunities for the design and fabrication of soft structural materials without the chain topologies of polymers. The bulks of MC assemblies demonstrate viscoelasticity that is used to be considered as the unique feature of polymers, while the MC systems are distinct from polymers since their elasticities are resilient even at temperatures 100 K above their glass transition temperatures. The understanding of their anomalous viscoelasticity and the extended studies of general structure-property relationships are desired for the development of new chemical systems for emergent functions and the possibilities to resolve the intrinsic trade-offs of traditional materials.Meanwhile, general macroscopic functions or properties of materials are related to the transportation of mass, momentum, and/or energy, and they are basically realized or directed by the motions of structural units at different length scales. Structural relaxation dynamics research is critical in quantifying motions ranging from fast bond deformation, bond break/formation, and diffusion of ions and particles to the cooperative motions of structure units. Due to the advancement of measurement technology for relaxation dynamics (e.g., quasi-elastic scattering and broadband dielectric spectroscopy), the structural relaxation dynamics of MC materials have been probed for the first time, and their multiple relaxation modes across several temporal scales were systematically studied to bridge the correlation between molecular structures and macroscopic functions. The fingerprint information from dynamics studies, e.g., the temperature dependence of relaxation time and certain property, e.g., ion conductivity, was proposed to quantify the structure-property relationship, and the microscopic mechanism on the mechanical properties, ion conduction, and gas absorption and separation of MC materials can be fully understood.In this Account, to elucidate the uniqueness of MC materials, especially in comparison with polymers, four topics are mainly summarized: structural features, relaxation dynamics characterization techniques, relaxation dynamics characteristics, and quantified understanding of the structure-property relationship. The capability for new function prediction from relaxation dynamics studies is also introduced, and the typical example in impact resistant materials is provided. The Account aims to prove the significance of relaxation dynamics characterization for material innovation, while it also confirms the potential of MCs for functional material fabrications.

The Study on Sentence Difficulty of the Chinese Components

In recent years, reading comprehension has gradually become a proficiency indicator of interest in lexical and grammar. As sentences are the basic units of discourse structure, sentence difficulty is often applied to the study of text difficulty. Although there have been a number of studies on sentence difficulty, the lack of consistency in the indicators chosen or the discussion of specific grammatical issues have limited the research on sentence difficulty. Therefore, this study adopts a corpus-based approach, using a corpus as an objective and scientific data source. The study utilizes the Digital Platform for Chinese Grammar and the 8000 Chinese Words as important reference sources. Additionally, the CRIE 3.0 is employed to validate the texts and establish sentence difficulty indicators. However, due to the incomplete development of certain indicators in the "Chinese Grammar Digital Platform", the study refers to the Chinese Proficiency Grading Standards for International Chinese Language Education and Hanyu Shuiping Kaoshi to establish comprehensive sentence structure and sentence component difficulty indicators. Subsequently, the established difficulty indicators are validated by conducting comparative analyses using corpora as the basis. Native speaker corpora are used as benchmarks, while Mandarin learner corpora are used for comparison, and then validate objectively through the machine learning model. These validation aims to examine the validity and reliability of the selected indicators and establish a calculation method involving " level of grammar * point distribution ratio of grammar " to determine the difficulty indicators for Chinese sentences, Additionally, expert reliability is accessed to ensure the credibility of indicators.

The acoustic Galton board

Phononic crystals are a class of materials with periodic structures that influence the propagation characteristics of acoustic waves through periodically arranged structural units. Here, we have developed the acoustic Galton board (AGB), a groundbreaking apparatus that serves as a cost-effective and user-friendly tool for demonstrating phononic crystal properties such as band gaps, Bragg scattering, and local resonance. The device comprises an elastic wave signal generator, an enhanced Galton board featuring a sophisticated pillar-nail array, and a signal receiver. The experimental results we have obtained demonstrate the significant impact of the AGB on elastic wave dispersion, effectively creating bandgaps that impede wave transmission within specific frequency ranges while allowing unhindered propagation in others. Furthermore, the AGB can simulate phononic crystals using both the Bragg scattering mechanism, achieved through the design of periodic rigid pillar-nail arrays, and the locally resonant mechanism, facilitated by the design of pillar-nail arrays with composite material structures. Additionally, the AGB can extend its applications to serve as a simulation tool for elastic metamaterials.

Economic and legal regulation of resident activities of Diya City

The article is devoted to the study of the peculiarities of economic and legal support for the activity of an enterprise that is a resident of Diya City. Based on the analysis, it was concluded that in the conditions of the digital economy there can be economic systems in which there are intra-system organizational economic legal relations and intra-economic legal relations. In intra-system organizational economic relations, their participants are legally equal, therefore management in the form of coordination within the system will be implemented on the basis of economic dominance, which ensures mutually beneficial interaction between the participants of this system. A resident of Diya City, created in the form of a company with limited or additional liability on the basis of an economic contract, can transfer the powers of the executive body to another legal entity. It is expedient to define the requirements for such a legal entity as fully as possible in the Diya City resident statute. The contract for the performance of the powers of the executive body of the resident of Diya City must contain the following essential conditions: subject, price, term of the contract, financial and economic indicators that must be achieved by the resident of Diya City as a result of management, deadlines for their achievement, conditions for control and reporting, grounds for early termination of the contract. Before concluding an agreement on the transfer of powers to the executive body of the resident of Diya City to comply with the legal economic order on the basis of the previous agreement, it is advisable for the parties to organize mutual checks: audit, compliance, due diligence, etc. On the basis of an economic outsourcing contract, including an IT outsourcing contract, a resident of Diya City can involve professional, highly specialized companies in his own economic system. Such a feature of outsourcing as the duration of the relationship between the parties in this relationship will be optional, as it may arise for the implementation of a certain project. Digitization allows the enterprise to move from such organizational forms as management, regulation, control mainly to coordination, because with digitalization, the enterprise creates digital structural units and digital management bodies, and digital (virtual) workplaces become the basis.

Exploration of the structure, electronic and optical properties of AB 2(PO3)5 polyphosphates: a first-principle approach

The density functional theory method was applied using the gradient PBE, incorporating the hybrid PBE0 functional along with dispersion corrections D3(BJ). These objectives were accomplished through the utilization of the CRYSTAL package, employing a localized atomic orbital basis. Calculations encompassing crystal properties, including electronic, structural, and linear/nonlinear opto-electronic characteristics, were conducted for monoclinic AB 2(PO3)5. Specifically, the polyphosphates investigated in this study are RbPb2(PO3)5, CsPb2(PO3)5, KBa2(PO3)5, and RbBa2(PO3)5. It was demonstrated that in monoclinic phosphates, phosphorus and oxygen atoms form infinite chains [PO4]∞ based on the· ⋯ O1-P-O1 ⋯ ·structure. Alkali metal and lead (barium) atoms are surrounded by oxygen atoms O2, forming polyhedra. Infrared absorption spectra calculations confirmed the presence of chain backbone structural units. Additionally, band structure and partial density of electronic states were determined. The nature of valence and unoccupied states was also investigated. In lead-doped compounds, lead atoms contribute to the formation of upper-valence and lower-unoccupied states. Conversely, in barium-doped compounds, the upper valence states are primarily formed by O2 p-states, while the lower unoccupied states are formed by phosphorus. Also, the coefficients of second harmonic generation and birefringence were calculated, assessing the potential use of phosphates as nonlinear optical materials.